N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

C16H22F2N4O — CID 52987190

IUPACN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)C1CCC2NNNC2C1
InChIInChI=1S/C16H22F2N4O/c1-9(10-3-5-12(17)13(18)7-10)22(2)16(23)11-4-6-14-15(8-11)20-21-19-14/h3,5,7,9,11,14-15,19-21H,4,6,8H2,1-2H3
InChIKeyOJNVISQJVMNMCP-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.63
Rot. Bonds3

About N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (PubChem CID 52987190) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
PubChem CID52987190
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)C1CCC2NNNC2C1
InChIInChI=1S/C16H22F2N4O/c1-9(10-3-5-12(17)13(18)7-10)22(2)16(23)11-4-6-14-15(8-11)20-21-19-14/h3,5,7,9,11,14-15,19-21H,4,6,8H2,1-2H3
InChIKeyOJNVISQJVMNMCP-UHFFFAOYSA-N
XLogP1.63
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10669268, Example 15.29
CID 155802920
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl-[7-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 131953913
N-(1-cyclohexa-2,4-dien-1-ylethyl)-5-(2-fluorophenyl)-1-pentylpyrazolidine-3-carboxamide
CID 163827884
N-[(3-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43211983
N-[(2-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579164
N-[(4-fluorophenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579184
N,N-dibenzyl-3-[5-(4-fluorophenyl)pyrazolidin-3-yl]propanamide
CID 50990139
(5-Phenylpyrazolidin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 52973040
N-[1-(4-fluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52975427
3-(4-fluorophenyl)-N-(1-phenylethyl)pyrazolidine-4-carboxamide
CID 52975541
N-[(4-fluorophenyl)methyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975656
(4-Benzylpiperazin-1-yl)-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanone
CID 52978390

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (CID 52987190) is N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)C1CCC2NNNC2C1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The InChIKey is OJNVISQJVMNMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-9(10-3-5-12(17)13(18)7-10)22(2)16(23)11-4-6-14-15(8-11)20-21-19-14/h3,5,7,9,11,14-15,19-21H,4,6,8H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is sourced from PubChem (CID 52987190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).